3-[2-[5-[[amino-(cyanoamino)methylidene]amino]pyrazin-2-yl]ethynyl]-4-methyl-N-[4-[(3-methylpiperazin-1-yl)methyl]-6-(trifluoromethyl)-2-pyridinyl]benzamide;N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methylphenyl]-3-chloro-4-[[4-(dimethylphosphorylmethyl)piperazin-1-yl]methyl]benzamide;6-[(4-methylimidazol-1-yl)methyl]-N-[4-methyl-3-(2-quinoxalin-2-ylethynyl)phenyl]-4-trimethylsilylpyridine-2-carboxamide

C87H89ClF3N22O4PSi — CID 158900232

About 3-[2-[5-[[amino-(cyanoamino)methylidene]amino]pyrazin-2-yl]ethynyl]-4-methyl-N-[4-[(3-methylpiperazin-1-yl)methyl]-6-(trifluoromethyl)-2-pyridinyl]benzamide;N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methylphenyl]-3-chloro-4-[[4-(dimethylphosphorylmethyl)piperazin-1-yl]methyl]benzamide;6-[(4-methylimidazol-1-yl)methyl]-N-[4-methyl-3-(2-quinoxalin-2-ylethynyl)phenyl]-4-trimethylsilylpyridine-2-carboxamide

3-[2-[5-[[amino-(cyanoamino)methylidene]amino]pyrazin-2-yl]ethynyl]-4-methyl-N-[4-[(3-methylpiperazin-1-yl)methyl]-6-(trifluoromethyl)-2-pyridinyl]benzamide;N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methylphenyl]-3-chloro-4-[[4-(dimethylphosphorylmethyl)piperazin-1-yl]methyl]benzamide;6-[(4-methylimidazol-1-yl)methyl]-N-[4-methyl-3-(2-quinoxalin-2-ylethynyl)phenyl]-4-trimethylsilylpyridine-2-carboxamide (PubChem CID 158900232) has the molecular formula C87H89ClF3N22O4PSi and a molecular weight of 1658.33 g/mol. Its IUPAC name is 3-[2-[5-[[amino-(cyanoamino)methylidene]amino]pyrazin-2-yl]ethynyl]-4-methyl-N-[4-[(3-methylpiperazin-1-yl)methyl]-6-(trifluoromethyl)-2-pyridinyl]benzamide;N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methylphenyl]-3-chloro-4-[[4-(dimethylphosphorylmethyl)piperazin-1-yl]methyl]benzamide;6-[(4-methylimidazol-1-yl)methyl]-N-[4-methyl-3-(2-quinoxalin-2-ylethynyl)phenyl]-4-trimethylsilylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[2-[5-[[amino-(cyanoamino)methylidene]amino]pyrazin-2-yl]ethynyl]-4-methyl-N-[4-[(3-methylpiperazin-1-yl)methyl]-6-(trifluoromethyl)-2-pyridinyl]benzamide;N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methylphenyl]-3-chloro-4-[[4-(dimethylphosphorylmethyl)piperazin-1-yl]methyl]benzamide;6-[(4-methylimidazol-1-yl)methyl]-N-[4-methyl-3-(2-quinoxalin-2-ylethynyl)phenyl]-4-trimethylsilylpyridine-2-carboxamide
• PubChem CID: 158900232
• Molecular Formula: C87H89ClF3N22O4PSi
• Molecular Weight: 1658.33 g/mol
• Exact Mass: 1656.66
• IUPAC Name: 3-[2-[5-[[amino-(cyanoamino)methylidene]amino]pyrazin-2-yl]ethynyl]-4-methyl-N-[4-[(3-methylpiperazin-1-yl)methyl]-6-(trifluoromethyl)-2-pyridinyl]benzamide;N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methylphenyl]-3-chloro-4-[[4-(dimethylphosphorylmethyl)piperazin-1-yl]methyl]benzamide;6-[(4-methylimidazol-1-yl)methyl]-N-[4-methyl-3-(2-quinoxalin-2-ylethynyl)phenyl]-4-trimethylsilylpyridine-2-carboxamide
• SMILES: Cc1ccc(C(=O)Nc2cc(CN3CCNC(C)C3)cc(C(F)(F)F)n2)cc1C#Cc1cnc(/N=C(\N)NC#N)cn1.Cc1ccc(NC(=O)c2ccc(CN3CCN(CP(C)(C)=O)CC3)c(Cl)c2)cc1C#Cc1cnc(N)nc1.Cc1cn(Cc2cc([Si](C)(C)C)cc(C(=O)Nc3ccc(C)c(C#Cc4cnc5ccccc5n4)c3)n2)cn1
• InChI: InChI=1S/C31H30N6OSi.C28H32ClN6O2P.C28H27F3N10O/c1-21-10-12-24(14-23(21)11-13-25-17-32-28-8-6-7-9-29(28)34-25)36-31(38)30-16-27(39(3,4)5)15-26(35-30)19-37-18-22(2)33-20-37;1-20-4-9-25(14-22(20)6-5-21-16-31-28(30)32-17-21)33-27(36)23-7-8-24(26(29)15-23)18-34-10-12-35(13-11-34)19-38(2,3)37;1-17-3-4-21(11-20(17)5-6-22-12-36-25(13-35-22)40-27(33)37-16-32)26(42)39-24-10-19(9-23(38-24)28(29,30)31)15-41-8-7-34-18(2)14-41/h6-10,12,14-18,20H,19H2,1-5H3,(H,36,38);4,7-9,14-17H,10-13,18-19H2,1-3H3,(H,33,36)(H2,30,31,32);3-4,9-13,18,34H,7-8,14-15H2,1-2H3,(H,38,39,42)(H3,33,36,37,40)
• InChIKey: JFIOOEYWUSBMPM-UHFFFAOYSA-N
• XLogP: 12.12
• TPSA: 347.28 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 21
• Rotatable Bonds: 16
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1658.33
LogP ≤ 5	12.12
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-[[amino-(cyanoamino)methylidene]amino]pyrazin-2-yl]ethynyl]-4-methyl-N-[4-[(3-methylpiperazin-1-yl)methyl]-6-(trifluoromethyl)-2-pyridinyl]benzamide;N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methylphenyl]-3-chloro-4-[[4-(dimethylphosphorylmethyl)piperazin-1-yl]methyl]benzamide;6-[(4-methylimidazol-1-yl)methyl]-N-[4-methyl-3-(2-quinoxalin-2-ylethynyl)phenyl]-4-trimethylsilylpyridine-2-carboxamide?

The IUPAC name of 3-[2-[5-[[amino-(cyanoamino)methylidene]amino]pyrazin-2-yl]ethynyl]-4-methyl-N-[4-[(3-methylpiperazin-1-yl)methyl]-6-(trifluoromethyl)-2-pyridinyl]benzamide;N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methylphenyl]-3-chloro-4-[[4-(dimethylphosphorylmethyl)piperazin-1-yl]methyl]benzamide;6-[(4-methylimidazol-1-yl)methyl]-N-[4-methyl-3-(2-quinoxalin-2-ylethynyl)phenyl]-4-trimethylsilylpyridine-2-carboxamide (CID 158900232) is 3-[2-[5-[[amino-(cyanoamino)methylidene]amino]pyrazin-2-yl]ethynyl]-4-methyl-N-[4-[(3-methylpiperazin-1-yl)methyl]-6-(trifluoromethyl)-2-pyridinyl]benzamide;N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methylphenyl]-3-chloro-4-[[4-(dimethylphosphorylmethyl)piperazin-1-yl]methyl]benzamide;6-[(4-methylimidazol-1-yl)methyl]-N-[4-methyl-3-(2-quinoxalin-2-ylethynyl)phenyl]-4-trimethylsilylpyridine-2-carboxamide.

What is the SMILES notation for 3-[2-[5-[[amino-(cyanoamino)methylidene]amino]pyrazin-2-yl]ethynyl]-4-methyl-N-[4-[(3-methylpiperazin-1-yl)methyl]-6-(trifluoromethyl)-2-pyridinyl]benzamide;N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methylphenyl]-3-chloro-4-[[4-(dimethylphosphorylmethyl)piperazin-1-yl]methyl]benzamide;6-[(4-methylimidazol-1-yl)methyl]-N-[4-methyl-3-(2-quinoxalin-2-ylethynyl)phenyl]-4-trimethylsilylpyridine-2-carboxamide?

The canonical SMILES for 3-[2-[5-[[amino-(cyanoamino)methylidene]amino]pyrazin-2-yl]ethynyl]-4-methyl-N-[4-[(3-methylpiperazin-1-yl)methyl]-6-(trifluoromethyl)-2-pyridinyl]benzamide;N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methylphenyl]-3-chloro-4-[[4-(dimethylphosphorylmethyl)piperazin-1-yl]methyl]benzamide;6-[(4-methylimidazol-1-yl)methyl]-N-[4-methyl-3-(2-quinoxalin-2-ylethynyl)phenyl]-4-trimethylsilylpyridine-2-carboxamide is Cc1ccc(C(=O)Nc2cc(CN3CCNC(C)C3)cc(C(F)(F)F)n2)cc1C#Cc1cnc(/N=C(\N)NC#N)cn1.Cc1ccc(NC(=O)c2ccc(CN3CCN(CP(C)(C)=O)CC3)c(Cl)c2)cc1C#Cc1cnc(N)nc1.Cc1cn(Cc2cc([Si](C)(C)C)cc(C(=O)Nc3ccc(C)c(C#Cc4cnc5ccccc5n4)c3)n2)cn1.

What is the InChIKey of 3-[2-[5-[[amino-(cyanoamino)methylidene]amino]pyrazin-2-yl]ethynyl]-4-methyl-N-[4-[(3-methylpiperazin-1-yl)methyl]-6-(trifluoromethyl)-2-pyridinyl]benzamide;N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methylphenyl]-3-chloro-4-[[4-(dimethylphosphorylmethyl)piperazin-1-yl]methyl]benzamide;6-[(4-methylimidazol-1-yl)methyl]-N-[4-methyl-3-(2-quinoxalin-2-ylethynyl)phenyl]-4-trimethylsilylpyridine-2-carboxamide?

The InChIKey is JFIOOEYWUSBMPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N6OSi.C28H32ClN6O2P.C28H27F3N10O/c1-21-10-12-24(14-23(21)11-13-25-17-32-28-8-6-7-9-29(28)34-25)36-31(38)30-16-27(39(3,4)5)15-26(35-30)19-37-18-22(2)33-20-37;1-20-4-9-25(14-22(20)6-5-21-16-31-28(30)32-17-21)33-27(36)23-7-8-24(26(29)15-23)18-34-10-12-35(13-11-34)19-38(2,3)37;1-17-3-4-21(11-20(17)5-6-22-12-36-25(13-35-22)40-27(33)37-16-32)26(42)39-24-10-19(9-23(38-24)28(29,30)31)15-41-8-7-34-18(2)14-41/h6-10,12,14-18,20H,19H2,1-5H3,(H,36,38);4,7-9,14-17H,10-13,18-19H2,1-3H3,(H,33,36)(H2,30,31,32);3-4,9-13,18,34H,7-8,14-15H2,1-2H3,(H,38,39,42)(H3,33,36,37,40).

What are the key properties of 3-[2-[5-[[amino-(cyanoamino)methylidene]amino]pyrazin-2-yl]ethynyl]-4-methyl-N-[4-[(3-methylpiperazin-1-yl)methyl]-6-(trifluoromethyl)-2-pyridinyl]benzamide;N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methylphenyl]-3-chloro-4-[[4-(dimethylphosphorylmethyl)piperazin-1-yl]methyl]benzamide;6-[(4-methylimidazol-1-yl)methyl]-N-[4-methyl-3-(2-quinoxalin-2-ylethynyl)phenyl]-4-trimethylsilylpyridine-2-carboxamide?

3-[2-[5-[[amino-(cyanoamino)methylidene]amino]pyrazin-2-yl]ethynyl]-4-methyl-N-[4-[(3-methylpiperazin-1-yl)methyl]-6-(trifluoromethyl)-2-pyridinyl]benzamide;N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methylphenyl]-3-chloro-4-[[4-(dimethylphosphorylmethyl)piperazin-1-yl]methyl]benzamide;6-[(4-methylimidazol-1-yl)methyl]-N-[4-methyl-3-(2-quinoxalin-2-ylethynyl)phenyl]-4-trimethylsilylpyridine-2-carboxamide has a molecular weight of 1658.33 g/mol, XLogP of 12.12, 16 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[5-[[amino-(cyanoamino)methylidene]amino]pyrazin-2-yl]ethynyl]-4-methyl-N-[4-[(3-methylpiperazin-1-yl)methyl]-6-(trifluoromethyl)-2-pyridinyl]benzamide;N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methylphenyl]-3-chloro-4-[[4-(dimethylphosphorylmethyl)piperazin-1-yl]methyl]benzamide;6-[(4-methylimidazol-1-yl)methyl]-N-[4-methyl-3-(2-quinoxalin-2-ylethynyl)phenyl]-4-trimethylsilylpyridine-2-carboxamide is sourced from PubChem (CID 158900232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).